prop-2-en-1-yl N-(2-hydroxyethyl)carbamate

• ChemBase ID: 158259
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C=CCOC(=O)NCCO
• Canonical SMILES: OCCNC(=O)OCC=C
• InChI: InChI=1S/C6H11NO3/c1-2-5-10-6(9)7-3-4-8/h2,8H,1,3-5H2,(H,7,9)
• InChIKey: GIYCJRYESIQCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(2-hydroxyethyl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(2-hydroxyethyl)carbamate
• Synonyms: Allyl N-(2-hydroxyethyl)carbamate; N-(Allyloxycarbonyl)ethanolamine; N-(2-羟基乙基)氨基甲酸烯丙酯; N-(烯丙氧羰基)乙醇胺

Database IDs

• CAS Number: 66471-00-9
• MDL Number: MFCD01862885
• Beilstein Number: 1766386
• PubChem SID: 162252395; 24845905
• PubChem CID: 3511397

CALCULATED PROPERTIES

• Acid pKa: 14.591583
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14617331
• LogD (pH = 7.4): -0.14617334
• Log P: -0.14617331
• Molar Refractivity: 36.4412 cm^3
• Polarizability: 14.124473 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 1.125 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.471

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: CH2=CHCH2OCONHCH2CH2OH

DETAILS

Sigma Aldrich - 06046

Other Notes
Building block for introducing an Alloc-protected 2-aminoethoxy group1